First-principles study of non-radiative carrier capture by defects at amorphous-SiO2/Si(100) interface

doi:10.1088/1674-1056/ac9fc2

中国物理B ›› 2023, Vol. 32 ›› Issue (7): 77303-077303.doi: 10.1088/1674-1056/ac9fc2

First-principles study of non-radiative carrier capture by defects at amorphous-SiO₂/Si(100) interface

Haoran Zhu(祝浩然)¹, Weifeng Xie(谢伟锋)¹, Xin Liu(刘欣)¹, Yang Liu(刘杨)^2,3, Jinli Zhang(张金利)¹, and Xu Zuo(左旭)^1,4,5,†

1 College of Electronic Information and Optical Engineering, Nankai University, Tianjin 300350, China;
2 Institute of Electronic Engineering, China Academy of Engineering Physics, Mianyang 621999, China;
3 Microsystem and Terahertz Research Center, China Academy of Engineering Physics, Chengdu 610200, China;
4 Key Laboratory of Photoelectronic Thin Film Devices and Technology of Tianjin, Nankai University, Tianjin 300350, China;
5 Engineering Research Center of Thin Film Optoelectronics Technology, Ministry of Education, Nankai University, Tianjin 300350, China

收稿日期:2022-08-20 修回日期:2022-11-01 接受日期:2022-11-03 出版日期:2023-06-15 发布日期:2023-07-05
通讯作者: Xu Zuo E-mail:xzuo@nankai.edu.cn
基金资助:
Project supported by the Science Challenge Project (Grant No. TZ2016003-1-105), Tianjin Natural Science Fundation (Grant No. 20JCZDJC00750), and the Fundamental Research Funds for the Central Universities, Nankai University (Grant Nos. 63211107 and 63201182).

First-principles study of non-radiative carrier capture by defects at amorphous-SiO₂/Si(100) interface

Haoran Zhu(祝浩然)¹, Weifeng Xie(谢伟锋)¹, Xin Liu(刘欣)¹, Yang Liu(刘杨)^2,3, Jinli Zhang(张金利)¹, and Xu Zuo(左旭)^1,4,5,†

1 College of Electronic Information and Optical Engineering, Nankai University, Tianjin 300350, China;
2 Institute of Electronic Engineering, China Academy of Engineering Physics, Mianyang 621999, China;
3 Microsystem and Terahertz Research Center, China Academy of Engineering Physics, Chengdu 610200, China;
4 Key Laboratory of Photoelectronic Thin Film Devices and Technology of Tianjin, Nankai University, Tianjin 300350, China;
5 Engineering Research Center of Thin Film Optoelectronics Technology, Ministry of Education, Nankai University, Tianjin 300350, China

Received:2022-08-20 Revised:2022-11-01 Accepted:2022-11-03 Online:2023-06-15 Published:2023-07-05
Contact: Xu Zuo E-mail:xzuo@nankai.edu.cn
Supported by:
Project supported by the Science Challenge Project (Grant No. TZ2016003-1-105), Tianjin Natural Science Fundation (Grant No. 20JCZDJC00750), and the Fundamental Research Funds for the Central Universities, Nankai University (Grant Nos. 63211107 and 63201182).

摘要/Abstract

摘要： Defects have a significant impact on the performance of semiconductor devices. Using the first-principles combined with one-dimensional static coupling theory approach, we have calculated the variation of carrier capture coefficients with temperature for the interfacial defects $P_{\rm b0}$ and $P_{\rm b1}$ in amorphous-SiO$_2$/Si(100) interface. It is found that the geometrical shapes of $P_{\rm b0}$ and $P_{\rm b1}$ defects undergo large deformations after capturing carriers to form charged defects, especially for the Si atoms containing a dangling bond. The hole capture coefficients of neutral $P_{\rm b0}$ and $P_{\rm b1}$ defects are largest than the other capture coefficients, indicating that these defects have a higher probability of forming positively charged centres. Meanwhile, the calculated results of non-radiative recombination coefficient of these defects show that both $P_{\rm b0}$ and $P_{\rm b1}$ defects are the dominant non-radiative recombination centers in the interface of a-SiO$_2$/Si(100).

关键词: interface defect, carrier capture coefficients

Abstract: Defects have a significant impact on the performance of semiconductor devices. Using the first-principles combined with one-dimensional static coupling theory approach, we have calculated the variation of carrier capture coefficients with temperature for the interfacial defects $P_{\rm b0}$ and $P_{\rm b1}$ in amorphous-SiO$_2$/Si(100) interface. It is found that the geometrical shapes of $P_{\rm b0}$ and $P_{\rm b1}$ defects undergo large deformations after capturing carriers to form charged defects, especially for the Si atoms containing a dangling bond. The hole capture coefficients of neutral $P_{\rm b0}$ and $P_{\rm b1}$ defects are largest than the other capture coefficients, indicating that these defects have a higher probability of forming positively charged centres. Meanwhile, the calculated results of non-radiative recombination coefficient of these defects show that both $P_{\rm b0}$ and $P_{\rm b1}$ defects are the dominant non-radiative recombination centers in the interface of a-SiO$_2$/Si(100).

Key words: interface defect, carrier capture coefficients

中图分类号: (Charge carriers: generation, recombination, lifetime, trapping, mean free paths)

73.50.Gr

Haoran Zhu(祝浩然), Weifeng Xie(谢伟锋), Xin Liu(刘欣), Yang Liu(刘杨), Jinli Zhang(张金利), and Xu Zuo(左旭). First-principles study of non-radiative carrier capture by defects at amorphous-SiO₂/Si(100) interface[J]. 中国物理B, 2023, 32(7): 77303-077303.

参考文献

[1] Lenahan P M and Dressendorfer P V 1984 J. Appl. Phys. 55 3495
[2] Gerardi G J, Poindexter E H, Caplan P J and Johnson N M 1986 Appl. Phys. Lett. 49 348
[3] Vishnubhotla L, Chen W L and Ma T P 1990 Appl. Phys. Lett. 57 1778
[4] Lenahan P M 2003 Microelectron Eng. 69 173
[5] Caplan P J, Poindexter E H, Deal B E and Razouk R R 1979 J. Appl. Phys. 50 5847
[6] Nishi Y 1971 Jpn. J. Appl. Phys. 10 52
[7] Nishi Y, Tanaka K and Ohwada A 1972 Jpn. J. Appl. Phys. 11 85
[8] Poindexter E H, Caplan P J, Deal B E and Razouk R R 1981 J. Appl. Phys. 52 879
[9] Li P, Song Y and Zuo X 2019 Phys Status Solidi Rapid Res Lett 13 1800547
[10] Schwank J R, Shaneyfelt M R, Fleetwood D M, Felix J A, Dodd P E, Paillet P and Ferlet-Cavrois V 2008 IEEE Trans. Nucl. Sci. 55 1833
[11] Alkauskas A, Deák P, Neugebauer J, Pasquarello A and Van de Walle C G 2011 Advanced Calculations for Defects in Materials: Electronic Structure Methods (Chichester: John Wiley and Sons) p. 9
[12] Freysoldt C, Grabowski B, Hickel T, Neugebauer J, Kresse G, Janotti A and Van de Walle C G 2014 Rev. Mod. Phys. 86 253
[13] Freed K F and Jortner J 1970 J. Chem. Phys. 52 6272
[14] Marcus R A 1993 Rev. Mod. Phys. 65 599
[15] Nan G J, Yang X D, Wang L J, Shuai Z G and Zhao Y 2009 Phys. Rev. B 79 115203
[16] Pässler R 1974 Czechoslov. J. Phys. 24 322
[17] Pässler R 1982 Czechoslov. J. Phys. 32 846
[18] Alkauskas A, Yan Q M and Van de Walle C G 2014 Phys. Rev. B 90 075202
[19] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[20] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[21] Blöchl P E 1994 Phys. Rev. B 50 17953
[22] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Phys. Rev. B 46 6671
[23] Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
[24] Li P, Chen Z H, Yao P, Zhang F J, Wang J W, Song Y and Zuo X 2019 Appl. Surf. Sci. 483 231
[25] Heyd J, Scuseria G E and Ernzerhof M 2003 J. Chem. Phys. 118 8207
[26] Yao P, Song Y and Zuo X 2021 J. Phys. Chem. C 125 15044
[27] Komsa H P and Pasquarello A 2013 Phys. Rev. Lett. 110 095505
[28] Freysoldt C, Neugebauer, J and Van de Walle C G 2009 Phys. Rev. Lett. 102 016402
[29] Giustino F and Pasquarello A 2005 Phys. Rev. B 71 144104
[30] Huang K and Rhys A 1950 Proc. Math. Phys. Eng. Sci. 204 406
[31] Stirling A, Pasquarello A, Charlier J C and Car R 2000 Phys. Rev. Lett. 85 2773
[32] Stesmans A and Afanas'ev V V 1998 J. Phys.: Condens. Matter 10 L19
[33] Alkauskas A, Dreyer C E, Lyons J L and Van de Walle C G 2016 Phys. Rev. B 93 201304
[34] Zhang X, Turiansky M E, Shen J X and Van de Walle C G 2022 J. Appl. Phys. 131 090901
[35] Zhang X and Wei S H 2022 Phys. Rev. Lett. 128 136401

First-principles study of non-radiative carrier capture by defects at amorphous-SiO₂/Si(100) interface

First-principles study of non-radiative carrier capture by defects at amorphous-SiO₂/Si(100) interface

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